GENERAL INFO

Title: 000162286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -970.833336687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2608 1.5652 -0.1720 3.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3318 -74.1165 -69.9194 11.5878 -0.4543 -0.2940

JOB |

Energies

Energy Value Units
SCF Done: -970.833322399 Eh
Zero-point correction 0.095136 Eh
Thermal correction to Energy 0.104744 Eh
Thermal correction to Enthalpy 0.105688 Eh
Thermal correction to Gibbs Free Energy 0.058697 Eh
Sum of electronic and zero-point Energies -970.738186 Eh
Sum of electronic and thermal Energies -970.728579 Eh
Sum of electronic and thermal Enthalpies -970.727634 Eh
Sum of electronic and thermal Free Energies -970.774626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9210 2.1397 -0.0002 3.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8339 -69.1483 -69.9376 12.4960 0.0038 0.0126

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